4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide

C16H14ClF2NO3 — CID 122147380

IUPAC4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide
SMILESO=C(N[C@H](CO)Cc1ccc(O)cc1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H14ClF2NO3/c17-13-7-14(18)12(6-15(13)19)16(23)20-10(8-21)5-9-1-3-11(22)4-2-9/h1-4,6-7,10,21-22H,5,8H2,(H,20,23)/t10-/m0/s1
InChIKeyNTIBCWYQIBVBCN-JTQLQIEISA-N
MW341.74 g/mol
LogP2.66
Rot. Bonds5

About 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide

4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide (PubChem CID 122147380) has the molecular formula C16H14ClF2NO3 and a molecular weight of 341.74 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide
PubChem CID122147380
Molecular FormulaC16H14ClF2NO3
Molecular Weight341.74 g/mol
Exact Mass341.06
IUPAC Name4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide
SMILESO=C(N[C@H](CO)Cc1ccc(O)cc1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H14ClF2NO3/c17-13-7-14(18)12(6-15(13)19)16(23)20-10(8-21)5-9-1-3-11(22)4-2-9/h1-4,6-7,10,21-22H,5,8H2,(H,20,23)/t10-/m0/s1
InChIKeyNTIBCWYQIBVBCN-JTQLQIEISA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673887
2-fluoro-4-hydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 104696636
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260573
2,4-dichloro-N-(1,3-dihydroxypropan-2-yl)-5-fluorobenzamide
CID 65315016
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236
4-chloro-N-(1-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 82771853
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
3-chloro-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861450
2-chloro-4,5-difluoro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 93032296
5-fluoro-N-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-2-methylbenzamide
CID 129358679
4-chloro-2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82771628
4-chloro-2,5-difluoro-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 175078234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide?
The IUPAC name of 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide (CID 122147380) is 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide is O=C(N[C@H](CO)Cc1ccc(O)cc1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide?
The InChIKey is NTIBCWYQIBVBCN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClF2NO3/c17-13-7-14(18)12(6-15(13)19)16(23)20-10(8-21)5-9-1-3-11(22)4-2-9/h1-4,6-7,10,21-22H,5,8H2,(H,20,23)/t10-/m0/s1.
What are the key properties of 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide?
4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide has a molecular weight of 341.74 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 122147380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).